(2-methoxypyridin-4-yl)boronic acid

• ChemBase ID: 67514
• Molecular Formular: C6H8BNO3
• Molecular Mass: 152.94362
• Monoisotopic Mass: 153.05972352
• SMILES: c1(cc(ccn1)B(O)O)OC
• Canonical SMILES: COc1nccc(c1)B(O)O
• InChI: InChI=1S/C6H8BNO3/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4,9-10H,1H3
• InChIKey: DHQMUJSACXTPEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxypyridin-4-yl)boronic acid
• IUPAC Traditional name: 2-methoxypyridin-4-ylboronic acid
• Synonyms: 2-Methoxypyridine-4-boronic acid

Database IDs

• CAS Number: 762262-09-9
• MDL Number: MFCD07368877
• PubChem SID: 162033249
• PubChem CID: 23546919

CALCULATED PROPERTIES

• Acid pKa: 8.459204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.77332115
• LogD (pH = 7.4): 0.73765653
• Log P: 0.7738
• Molar Refractivity: 35.2233 cm^3
• Polarizability: 15.185434 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%